(4S,7R,8S,9S,10Z,13Z,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione

C22H34O6 — CID 140533283

About (4S,7R,8S,9S,10Z,13Z,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione

(4S,7R,8S,9S,10Z,13Z,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 140533283) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is (4S,7R,8S,9S,10Z,13Z,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,10Z,13Z,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
• PubChem CID: 140533283
• Molecular Formula: C22H34O6
• Molecular Weight: 394.51 g/mol
• Exact Mass: 394.24
• IUPAC Name: (4S,7R,8S,9S,10Z,13Z,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione
• SMILES: CC(=O)[C@@H]1C/C=C(/C)C/C=C\[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C22H34O6/c1-13-8-7-9-14(2)20(26)15(3)21(27)22(5,6)18(24)12-19(25)28-17(11-10-13)16(4)23/h7,9-10,14-15,17-18,20,24,26H,8,11-12H2,1-6H3/b9-7-,13-10-/t14-,15+,17-,18-,20-/m0/s1
• InChIKey: UYFSBJIOUFGIGV-IWPAGBKCSA-N
• XLogP: 2.76
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.51
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,10Z,13Z,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?

The IUPAC name of (4S,7R,8S,9S,10Z,13Z,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 140533283) is (4S,7R,8S,9S,10Z,13Z,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione.

What is the SMILES notation for (4S,7R,8S,9S,10Z,13Z,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?

The canonical SMILES for (4S,7R,8S,9S,10Z,13Z,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione is CC(=O)[C@@H]1C/C=C(/C)C/C=C\[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.

What is the InChIKey of (4S,7R,8S,9S,10Z,13Z,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?

The InChIKey is UYFSBJIOUFGIGV-IWPAGBKCSA-N. The full InChI is InChI=1S/C22H34O6/c1-13-8-7-9-14(2)20(26)15(3)21(27)22(5,6)18(24)12-19(25)28-17(11-10-13)16(4)23/h7,9-10,14-15,17-18,20,24,26H,8,11-12H2,1-6H3/b9-7-,13-10-/t14-,15+,17-,18-,20-/m0/s1.

What are the key properties of (4S,7R,8S,9S,10Z,13Z,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione?

(4S,7R,8S,9S,10Z,13Z,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 394.51 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,10Z,13Z,16S)-16-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 140533283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).